[Cdk-user] can't get total exact mass after atom typing

[Rajarshi Guha]

Has atom typing changed with CDK 2.2?  The following code fails with a NPE
in getTotalExactMass

        String smiles = "c1ccccc1";
        SmilesParser sp = new
SmilesParser(SilentChemObjectBuilder.getInstance());
        IAtomContainer mol = sp.parseSmiles(smiles);


AtomContainerManipulator.percieveAtomTypesAndConfigureUnsetProperties(mol);

        System.out.println("AtomContainerManipulator.getTotalExactMass() =
" +
                AtomContainerManipulator.getTotalExactMass(mol));

-- 
Rajarshi Guha | http://blog.rguha.net | @rguha <https://twitter.com/rguha>


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